Details of the Drug

General Information of Drug (ID: DMV3KBE)

Drug Name

5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline

Synonyms

1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine; 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE; 84477-87-2; H-7; 5-(2-methylpiperazine-1-sulfonyl)isoquinoline; H 7; H7; Piperazine, 1-(5-isoquinolinylsulfonyl)-2-methyl-; BRN 5482740; MLS000069615; CHEMBL323556; CHEBI:43385; Isoquinoline,5-[(2-methyl-1-piperazinyl)sulfonyl]-,hydrochloride (1:2); 5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline; SMR000058749; Isoquinoline-5-sulfonic 2-methyl-1-piperazide; 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline; Piperazine, 1-(5-isoquino

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

291.37

Topological Polar Surface Area (xlogp)

1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H17N3O2S
IUPAC Name: 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
Canonical SMILES: CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
InChI: InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
InChIKey: BDVFVCGFMNCYPV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3542
ChEBI ID: CHEBI:43385
CAS Number: 84477-87-2
DrugBank ID: DB07996
TTD ID: D0Z3CZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
cAMP-dependent protein kinase A type I (PRKAR1A)	TTNAHEX	KAP0_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and... J Biol Chem. 1996 Oct 18;271(42):26157-64.
2	Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides. J Med Chem. 1992 Jan;35(1):177-84.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
5	Liquid-phase synthesis of a pegylated adenosine-oligoarginine conjugate, cell-permeable inhibitor of cAMP-dependent protein kinase. Bioorg Med Chem Lett. 2003 Sep 15;13(18):3035-9.